Piir, G.; Sild, S.; Maran, U. Classifying bio-concentration factor with random forest algorithm, influence of the bio-accumulative vs. non-bio-accumulative compound ratio to modelling result, and applicability domain for random forest model. SAR QSAR Environ. Res. 2014, 25, 967-981.
Compound
| ID: | 364 | |
|---|---|---|
| Name: | 1,1-dimethylpiperidin-1-ium | |
| Description: | ||
| Labels: | Training | |
| CAS: | 15302-91-7 | |
| InChi Code: | InChI=1S/C7H16N/c1-8(2)6-4-3-5-7-8/h3-7H2,1-2H3/q+1 |
Properties
BCF_class: Experimental BCF class (nB - non-bio-accumulative, B - bioaccumulative)
| Value | Source or prediction |
|---|---|
| nB |
experimental value |
| nB |
Tab1.Model1: Imbalanced model towards nB-compounds (Training set) |
| nB |
Tab1.Model1: Imbalanced model towards nB-compounds (Out of bag set) |
| nB |
Tab1.Model2: Balanced model (Training set) |
| nB |
Tab1.Model2: Balanced model (Out of bag set) |
| nB |
Tab1.Model3: Imbalanced model towards B-compounds (Training set) |
| nB |
Tab1.Model3: Imbalanced model towards B-compounds (Out of bag set) |
logBCF: Experimental logarithmic BCF
| Value | Source or prediction |
|---|---|
| 0.301 |
experimental value |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9042122 | US EPA CompTox Dashboard |